GENERAL INFO

Title: 000152729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 2 N 4 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2139.59791711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5508 0.2290 0.2023 6.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1954 -184.7330 -190.4346 -2.6509 -0.3416 -6.0689

JOB |

Energies

Energy Value Units
SCF Done: -2139.59793380 Eh
Zero-point correction 0.417350 Eh
Thermal correction to Energy 0.446541 Eh
Thermal correction to Enthalpy 0.447485 Eh
Thermal correction to Gibbs Free Energy 0.349967 Eh
Sum of electronic and zero-point Energies -2139.180584 Eh
Sum of electronic and thermal Energies -2139.151393 Eh
Sum of electronic and thermal Enthalpies -2139.150448 Eh
Sum of electronic and thermal Free Energies -2139.247967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5549 -0.1180 0.2065 6.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.7852 -182.1909 -193.0195 -0.5795 2.5487 -4.0910

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